3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 0 0 0 0 0 0999 V2000
10.6027 -0.6915 -0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1627 -1.9605 0.7594 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2992 -0.2835 1.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4830 0.2283 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 1.2133 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8572 0.6233 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0021 0.8298 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9302 -0.3875 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8857 1.7840 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3193 -0.0066 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4680 1.3661 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3787 -0.9916 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 1.0124 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7868 0.5789 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7903 0.2280 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1488 -0.6037 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0960 -0.2362 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4100 -1.0619 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8623 -0.9223 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5974 -0.4589 -0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0554 -0.2600 1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2186 -0.7697 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5365 0.1558 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6406 2.2158 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 1.2716 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1261 1.6196 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8147 0.6846 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0575 0.8080 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -0.1896 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6630 -1.3820 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9483 -0.4661 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8833 1.8575 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0978 2.7911 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5983 0.9785 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3141 0.0342 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6058 1.3499 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3235 1.0344 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9263 0.5381 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2828 -1.3399 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6860 0.2531 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7595 -1.4180 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3296 0.2694 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3464 -1.9506 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7114 -0.6936 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8496 -2.0115 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6685 0.4301 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2380 -0.5089 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1009 0.8303 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9917 -0.5986 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 39 1 0 0 0 0
2 12 2 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 3 0 0 0
11 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 3 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
18 20 2 3 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
13-oxooctadeca-9,11,15-trienoic acid
4.2 InChl
InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)
4.3 InChlKey
BNMYUQILBYIYOG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC=CCC(=O)C=CC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
